2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one

C29H30N2O4S — CID 69437337

IUPAC2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C29H30N2O4S/c32-28-29(17-7-19-31(23-29)36(33,34)21-16-24-8-3-1-4-9-24)18-20-30(28)22-25-12-14-27(15-13-25)35-26-10-5-2-6-11-26/h1-6,8-16,21H,7,17-20,22-23H2
InChIKeyBICQZXGGMCQMDY-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.29
Rot. Bonds7

About 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one

2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 69437337) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID69437337
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Name2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)C=Cc1ccccc1)C2
InChIInChI=1S/C29H30N2O4S/c32-28-29(17-7-19-31(23-29)36(33,34)21-16-24-8-3-1-4-9-24)18-20-30(28)22-25-12-14-27(15-13-25)35-26-10-5-2-6-11-26/h1-6,8-16,21H,7,17-20,22-23H2
InChIKeyBICQZXGGMCQMDY-UHFFFAOYSA-N
XLogP5.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 69438102
2-[(4-phenoxyphenyl)methyl]-9-pyridin-3-ylsulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 23135240
4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile
CID 23135248
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131652791
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119
9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
9-(4-methylphenyl)sulfonyl-2-(4-phenoxyphenyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69435907
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-sulfonamide
CID 155878552
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 91909942

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one (CID 69437337) is 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one is O=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)C=Cc1ccccc1)C2.
What is the InChIKey of 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is BICQZXGGMCQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c32-28-29(17-7-19-31(23-29)36(33,34)21-16-24-8-3-1-4-9-24)18-20-30(28)22-25-12-14-27(15-13-25)35-26-10-5-2-6-11-26/h1-6,8-16,21H,7,17-20,22-23H2.
What are the key properties of 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one?
2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 502.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 69437337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).